| CAS Number | 314291-83-3 |
| Catalog Number | AG007JFO(AGN-PC-0JEKKV) |
| Chemical Name | PTP Inhibitor V, PHPS1 |
| IUPAC Name | [4-[[5-[4-(nitromethyl)phenyl]-3-oxo-2-phenyl-1H-pyrazol-4-yl]diazenyl]phenyl]methanesulfonic acid |
| InChI | InChI=1S/C23H19N5O6S/c29-23-22(25-24-19-12-8-17(9-13-19)15-35(32,33)34)21(26-28(23)20-4-2-1-3-5-20)18-10-6-16(7-11-18)14-27(30)31/h1-13,26H,14-15H2,(H,32,33,34) |
| InChI Key | PFLOZNVYEFAUTK-UHFFFAOYSA-N |
| MDL Number | MFCD01079012 |
| Molecular Formula | C21H15N5O6S |
| Molecular Weight | 465.4387 |
| SMILES | [N+](=O)([O-])C1=CC=C(C=C1)C1=NN(C(C1=NNC1=CC=C(C=C1)S(=O)(=O)O)=O)C1=CC=CC=C1 |
| Synonyms | PTP Inhibitor V, PHPS1,
314291-83-3,
CTK8E6636,
DTXSID50849486,
AKOS025295138,
RT-015155,
[4-(2-{3-[4-(Nitromethyl)phenyl]-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene}hydrazinyl)phenyl]methanesulfonic acid,
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| Complexity | 934 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 493.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 493.494g/mol |
| Monoisotopic Mass | 493.106g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 166A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number